ethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate

C10H14F2O6 — CID 102286207

IUPACethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate
SMILESCCOC(=O)C(F)(F)C1O[C@H](CO)[C@@H](O)C2OC21
InChIInChI=1S/C10H14F2O6/c1-2-16-9(15)10(11,12)8-7-6(18-7)5(14)4(3-13)17-8/h4-8,13-14H,2-3H2,1H3/t4-,5-,6?,7?,8?/m1/s1
InChIKeyVLJKMMVPBZOYIS-LRGMQIARSA-N
MW268.21 g/mol
LogP-0.93
Rot. Bonds4

About ethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate

ethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate (PubChem CID 102286207) has the molecular formula C10H14F2O6 and a molecular weight of 268.21 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate
PubChem CID102286207
Molecular FormulaC10H14F2O6
Molecular Weight268.21 g/mol
Exact Mass268.08
IUPAC Nameethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate
SMILESCCOC(=O)C(F)(F)C1O[C@H](CO)[C@@H](O)C2OC21
InChIInChI=1S/C10H14F2O6/c1-2-16-9(15)10(11,12)8-7-6(18-7)5(14)4(3-13)17-8/h4-8,13-14H,2-3H2,1H3/t4-,5-,6?,7?,8?/m1/s1
InChIKeyVLJKMMVPBZOYIS-LRGMQIARSA-N
XLogP-0.93
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate with MolForge

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Related Compounds

alpha-l-Fucosyl acetic acid acid
CID 137350205
4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid
CID 68026540
4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,4-difluorobutanoic acid
CID 68026549
2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid
CID 71159665
2,2-difluoro-2-[(2S,3R,4S,5R)-3,4,5-tributoxyoxan-2-yl]acetic acid
CID 71160106
2,2-difluoro-2-[(2R,3R,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid
CID 71261934
4,4-Difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid
CID 77395231
2,2-difluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]acetic acid
CID 90290260
2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid
CID 118401577
methyl 2-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 11229735
methyl 2-[(2S,4S,5R,6S)-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]acetate
CID 46189516
methyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate
CID 135075584

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate (CID 102286207) is ethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate is CCOC(=O)C(F)(F)C1O[C@H](CO)[C@@H](O)C2OC21.
What is the InChIKey of ethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate?
The InChIKey is VLJKMMVPBZOYIS-LRGMQIARSA-N. The full InChI is InChI=1S/C10H14F2O6/c1-2-16-9(15)10(11,12)8-7-6(18-7)5(14)4(3-13)17-8/h4-8,13-14H,2-3H2,1H3/t4-,5-,6?,7?,8?/m1/s1.
What are the key properties of ethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate?
ethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate has a molecular weight of 268.21 g/mol, XLogP of -0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[(4R,5R)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-yl]acetate is sourced from PubChem (CID 102286207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).